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KZr(AgI4)2

Alexandria ALEX

Alex-ID: agm004913639 · Space group: P-1 (#2)

Basic Information

Formula
KZr(AgI4)2
Alex-ID
agm004913639
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
505.79
ų
Cell a
7.5851
Å
Cell b
7.2507
Å
Cell c
10.1057
Å
α angle
66.89
°
β angle
87.59
°
γ angle
96.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KZr(AgI4)2
K
1.00 · 8.3%
Zr
1.00 · 8.3%
Ag
2.00 · 16.7%
I
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0526
eV/atom
Formation energy
-0.6640
eV/atom
Corrected total energy
-35.7223
eV
Raw total energy
-35.7223
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6433
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_290_spg2

Decomposition

K2ZrI6 ZrI4 I AgI

Computed at

2023-01-01 22:25:56.154735

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004913639).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm004913639
data_agm004913639
_cell_length_a     7.58508
_cell_length_b     7.25071
_cell_length_c     10.10566
_cell_angle_alpha  66.88968
_cell_angle_beta   87.58976
_cell_angle_gamma  96.37351
_cell_volume       505.78857
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  K1 K 0.00000 0.00000 0.50000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.54049 0.34452 0.71070 1.00000
  Ag2 Ag 0.45951 0.65548 0.28930 1.00000
  I1 I 0.08174 0.69770 0.27569 1.00000
  I2 I 0.65481 0.76202 0.02486 1.00000
  I3 I 0.85353 0.21289 0.14888 1.00000
  I4 I 0.91826 0.30230 0.72431 1.00000
  I5 I 0.34519 0.23798 0.97514 1.00000
  I6 I 0.14647 0.78711 0.85112 1.00000
  I7 I 0.51910 0.75947 0.52599 1.00000
  I8 I 0.48090 0.24053 0.47401 1.00000
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